N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 473016
• 分子式: C25H26ClN3O3S
• 平均质量: 484.01024
• 单一同位素质量: 483.13834039
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1sccc1C)C)C
• InChI: InChI=1S/C25H26ClN3O3S/c1-15-8-10-33-23(15)24(30)28-13-22-16(2)27-12-18-14-29(9-7-21(18)22)25(31)17(3)32-20-6-4-5-19(26)11-20/h4-6,8,10-12,17H,7,9,13-14H2,1-3H3,(H,28,30)
• InChIKey: NUYWDNSZMNOQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.704359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8391125
• LogD (pH = 7.4): 4.0072546
• Log P: 4.0099277
• 摩尔折射率: 130.3957 cm^3
• 极化性: 49.582485 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6